2-cyclopentyloxy-4-ethyl-5-[6-methyl-6-(2H-tetrazol-5-yl)heptoxy]phenol

C22H34N4O3 — CID 18963059

IUPAC2-cyclopentyloxy-4-ethyl-5-[6-methyl-6-(2H-tetrazol-5-yl)heptoxy]phenol
SMILESCCc1cc(OC2CCCC2)c(O)cc1OCCCCCC(C)(C)c1nn[nH]n1
InChIInChI=1S/C22H34N4O3/c1-4-16-14-20(29-17-10-6-7-11-17)18(27)15-19(16)28-13-9-5-8-12-22(2,3)21-23-25-26-24-21/h14-15,17,27H,4-13H2,1-3H3,(H,23,24,25,26)
InChIKeyHCOYMMZAUGTHEB-UHFFFAOYSA-N
MW402.54 g/mol
LogP4.71
Rot. Bonds11

About 2-cyclopentyloxy-4-ethyl-5-[6-methyl-6-(2H-tetrazol-5-yl)heptoxy]phenol

2-cyclopentyloxy-4-ethyl-5-[6-methyl-6-(2H-tetrazol-5-yl)heptoxy]phenol (PubChem CID 18963059) has the molecular formula C22H34N4O3 and a molecular weight of 402.54 g/mol. Its IUPAC name is 2-cyclopentyloxy-4-ethyl-5-[6-methyl-6-(2H-tetrazol-5-yl)heptoxy]phenol.

Molecular Properties

Compound Name2-cyclopentyloxy-4-ethyl-5-[6-methyl-6-(2H-tetrazol-5-yl)heptoxy]phenol
PubChem CID18963059
Molecular FormulaC22H34N4O3
Molecular Weight402.54 g/mol
Exact Mass402.26
IUPAC Name2-cyclopentyloxy-4-ethyl-5-[6-methyl-6-(2H-tetrazol-5-yl)heptoxy]phenol
SMILESCCc1cc(OC2CCCC2)c(O)cc1OCCCCCC(C)(C)c1nn[nH]n1
InChIInChI=1S/C22H34N4O3/c1-4-16-14-20(29-17-10-6-7-11-17)18(27)15-19(16)28-13-9-5-8-12-22(2,3)21-23-25-26-24-21/h14-15,17,27H,4-13H2,1-3H3,(H,23,24,25,26)
InChIKeyHCOYMMZAUGTHEB-UHFFFAOYSA-N
XLogP4.71
TPSA93.15 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.54
LogP ≤ 54.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-cyclopentyloxy-4-ethyl-5-[6-methyl-6-(2H-tetrazol-5-yl)heptoxy]phenol?
The IUPAC name of 2-cyclopentyloxy-4-ethyl-5-[6-methyl-6-(2H-tetrazol-5-yl)heptoxy]phenol (CID 18963059) is 2-cyclopentyloxy-4-ethyl-5-[6-methyl-6-(2H-tetrazol-5-yl)heptoxy]phenol.
What is the SMILES notation for 2-cyclopentyloxy-4-ethyl-5-[6-methyl-6-(2H-tetrazol-5-yl)heptoxy]phenol?
The canonical SMILES for 2-cyclopentyloxy-4-ethyl-5-[6-methyl-6-(2H-tetrazol-5-yl)heptoxy]phenol is CCc1cc(OC2CCCC2)c(O)cc1OCCCCCC(C)(C)c1nn[nH]n1.
What is the InChIKey of 2-cyclopentyloxy-4-ethyl-5-[6-methyl-6-(2H-tetrazol-5-yl)heptoxy]phenol?
The InChIKey is HCOYMMZAUGTHEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H34N4O3/c1-4-16-14-20(29-17-10-6-7-11-17)18(27)15-19(16)28-13-9-5-8-12-22(2,3)21-23-25-26-24-21/h14-15,17,27H,4-13H2,1-3H3,(H,23,24,25,26).
What are the key properties of 2-cyclopentyloxy-4-ethyl-5-[6-methyl-6-(2H-tetrazol-5-yl)heptoxy]phenol?
2-cyclopentyloxy-4-ethyl-5-[6-methyl-6-(2H-tetrazol-5-yl)heptoxy]phenol has a molecular weight of 402.54 g/mol, XLogP of 4.71, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclopentyloxy-4-ethyl-5-[6-methyl-6-(2H-tetrazol-5-yl)heptoxy]phenol is sourced from PubChem (CID 18963059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).